Information card for entry 4107736

Structure parameters

• Common name: HEYDUK03
• Formula: C36 H61 N2 O2
• Calculated formula: C36 H61 N2 O2
• SMILES: c1(c(cc(cc1C(C)(C)C)C(C)(C)C)NC(C)(C)C)O.C1(=O)[C](C=C(C=C1C(C)(C)C)C(C)(C)C)NC(C)(C)C
• Title of publication: Isolation and Characterization of a Neutral Imino-semiquinone Radical
• Authors of publication: Shawn M. Carter; Allyson Sia; Michael J. Shaw; Alan F. Heyduk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5838 - 5839
• a: 10.2268 ± 0.0009 Å
• b: 10.6062 ± 0.0009 Å
• c: 32.651 ± 0.003 Å
• α: 90°
• β: 96.251 ± 0.004°
• γ: 90°
• Cell volume: 3520.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No